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MDPI-ZINC03846304

 MMsINC code: MMs02179773
Type: Neutral
Formula: C22H36O6
SMILES:   O(C(=O)C(C(C(C(=O)C)C(OCC)=O)C)C(=O)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H36O6/c1-8-27-21(25)19(15(6)23)14(5)20(16(7)24)22(26)28-18-11-13(4)9-10-17(18)12(2)3/h12-14,17-20H,8-11H2,1-7H3/t13-,14+,17-,18-,19+,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.524 g/mol  logS: -4.86003  SlogP: 3.6  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25205  Sterimol/B1: 2.07394  Sterimol/B2: 2.81885  Sterimol/B3: 6.11478
  Sterimol/B4: 10.2858  Sterimol/L: 13.4788 
 
 Surface and Volume Properties
  Accessible surface: 624.629  Positive charged surface: 414.8  Negative charged surface: 209.828  Volume: 404
  Hydrophobic surface: 476.088  Hydrophilic surface: 148.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.